Theoretical studies on the long nitrogen chain structure and the constructing mechanism of a catenated N<sub>11</sub> cation
Bibliographic record
Abstract
The long nitrogen chain compound, as a potential energetic material, exhibits remarkable explosive properties. Therefore, it is imperative to conduct an in-depth investigation into its structural characteristics and construction mechanism. Herein, a catenated N 11 cation was theoretically studied. It has a relatively low sensitivity and a possible decomposition mechanism triggered by the weak N−N bonds, which agrees well with the experimental results. We proposed a synthesis mechanism involving the N−N bond formation and the two-step proton shift with energy barriers of 6.63, 57.53, and 43.81 kcal mol −1 , respectively. The proton shift effectively strengthens the newly formed N−N bond while maintaining structural balance. Furthermore, a comparative reaction was studied to highlight the value of utilizing heterocyclic nitrogen structures for developing long nitrogen chain energetic compounds. These results give theoretical support for developing new high energy density materials and all-nitrogen energetic materials.
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How this classification was reachedexpand
Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.000 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one teacher head, not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".